-
1
-
-
0344796204
-
Ion-water interaction potentials derived from free energy perturbation simulations
-
J. Åqvist Ion-water interaction potentials derived from free energy perturbation simulations J. Phys. Chem. 1990 94 21 8021 8024
-
(1990)
J. Phys. Chem.
, vol.94
, Issue.21
, pp. 8021-8024
-
-
Åqvist, J.1
-
2
-
-
0001655657
-
Finite representation of an infinite bulk system: Solvent boundary potential for computer simulations
-
D. Beglov B. Roux Finite representation of an infinite bulk system: Solvent boundary potential for computer simulations J. Chem. Phys. 1994 100 12 9050 9063
-
(1994)
J. Chem. Phys.
, vol.100
, Issue.12
, pp. 9050-9063
-
-
Beglov, D.1
Roux, B.2
-
3
-
-
34347362979
-
Quantitative characterization of ion pairing and cluster formation in strong 1:1 electrolytes
-
A. A. Chen R. V. Pappu Quantitative characterization of ion pairing and cluster formation in strong 1:1 electrolytes J. Phys. Chem. B 2007 111 41 6469 6478
-
(2007)
J. Phys. Chem. B
, vol.111
, Issue.41
, pp. 6469-6478
-
-
Chen, A.A.1
Pappu, R.V.2
-
4
-
-
49449085241
-
Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations
-
I. S. Joung T. E. Cheatham, III Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations J. Phys. Chem. B 2008 112 9020 9041
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 9020-9041
-
-
Joung, I.S.1
Cheatham III, T.E.2
-
5
-
-
77950132714
-
Simulating monovalent and divalent ions in aqueous solution using a Drude polarizable force field
-
H. Yu T. W. Whitfield E. Harder G. Lamoureux I. Vorobyov V. M. Anisimov A. D. MacKerell, Jr. B. Roux Simulating monovalent and divalent ions in aqueous solution using a Drude polarizable force field J. Chem. Theory Comput. 2010 6 3 774 786
-
(2010)
J. Chem. Theory Comput.
, vol.6
, Issue.3
, pp. 774-786
-
-
Yu, H.1
Whitfield, T.W.2
Harder, E.3
Lamoureux, G.4
Vorobyov, I.5
Anisimov, V.M.6
MacKerell Jr., A.D.7
Roux, B.8
-
6
-
-
77149136136
-
Simulation of osmotic pressure in concentrated aqueous salt solutions
-
Y. Luo B. Roux Simulation of osmotic pressure in concentrated aqueous salt solutions J. Phys. Chem. Lett. 2010 1 1 183 189
-
(2010)
J. Phys. Chem. Lett.
, vol.1
, Issue.1
, pp. 183-189
-
-
Luo, Y.1
Roux, B.2
-
7
-
-
0000542884
-
Neutron scattering from ionic solutions
-
J. E. Enderby Neutron scattering from ionic solutions Annu. Rev. Phys. Chem. 1983 34 155
-
(1983)
Annu. Rev. Phys. Chem.
, vol.34
, pp. 155
-
-
Enderby, J.E.1
-
8
-
-
0002619244
-
Effect of high salt concentrations on water structure
-
R. Leberman A. K. Soper Effect of high salt concentrations on water structure Nature 1995 378 364 366
-
(1995)
Nature
, vol.378
, pp. 364-366
-
-
Leberman, R.1
Soper, A.K.2
-
10
-
-
0008311405
-
Theory of conductance and related isothermal transport coefficients in electrolytes
-
A. R. Altenberger H. L. Friedman Theory of conductance and related isothermal transport coefficients in electrolytes J. Chem. Phys. 1983 78 4162 4173
-
(1983)
J. Chem. Phys.
, vol.78
, pp. 4162-4173
-
-
Altenberger, A.R.1
Friedman, H.L.2
-
11
-
-
0346780365
-
A Kirkwood-Buff derived force field for sodium chloride in water
-
S. Weerasinghe P. E. Smith A Kirkwood-Buff derived force field for sodium chloride in water J. Chem. Phys. 2003 119 21 11342
-
(2003)
J. Chem. Phys.
, vol.119
, Issue.21
, pp. 11342
-
-
Weerasinghe, S.1
Smith, P.E.2
-
12
-
-
69449098557
-
Cation specific binding with protein surface charges
-
B. Hess N. F. A. van der Vegt Cation specific binding with protein surface charges Proc. Natl. Acad. Sci. U. S. A. 2009 106 32 13296 13300
-
(2009)
Proc. Natl. Acad. Sci. U. S. A.
, vol.106
, Issue.32
, pp. 13296-13300
-
-
Hess, B.1
Van Der Vegt, N.F.A.2
-
13
-
-
79953278625
-
Ion pairing in aqueous electrolyte solutions with biologically relevant anions
-
P. Ganguly P. Schravendijk B. Hess N. F. A. van der Vegt Ion pairing in aqueous electrolyte solutions with biologically relevant anions J. Phys. Chem. B 2011 115 13 3734 3739
-
(2011)
J. Phys. Chem. B
, vol.115
, Issue.13
, pp. 3734-3739
-
-
Ganguly, P.1
Schravendijk, P.2
Hess, B.3
Van Der Vegt, N.F.A.4
-
14
-
-
79959257951
-
Transferability of coarse grained potentials: Implicit solvent models for hydrated ions
-
J. Shen C. Li N. F. van der Vegt C. Peter Transferability of coarse grained potentials: Implicit solvent models for hydrated ions J. Chem. Theory Comput. 2011 7 6 1916 1927
-
(2011)
J. Chem. Theory Comput.
, vol.7
, Issue.6
, pp. 1916-1927
-
-
Shen, J.1
Li, C.2
Van Der Vegt, N.F.3
Peter, C.4
-
16
-
-
0000103283
-
Monte Carlo simulations on the like-charged guanidinium-guanidinium ion pair in water
-
S. Boudon G. Wipff B. Maigret Monte Carlo simulations on the like-charged guanidinium-guanidinium ion pair in water J. Phys. Chem. 1990 94 15 6056 6061
-
(1990)
J. Phys. Chem.
, vol.94
, Issue.15
, pp. 6056-6061
-
-
Boudon, S.1
Wipff, G.2
Maigret, B.3
-
17
-
-
84961985004
-
Stability of like and oppositely charged organic ion pairs in aqueous solution
-
K. T. No K. Nam H. A. Scheraga Stability of like and oppositely charged organic ion pairs in aqueous solution J. Am. Chem. Soc. 1997 119 52 12917 12922
-
(1997)
J. Am. Chem. Soc.
, vol.119
, Issue.52
, pp. 12917-12922
-
-
No, K.T.1
Nam, K.2
Scheraga, H.A.3
-
18
-
-
0033724321
-
Ion pair interactions in aqueous solution: Self-consistent reaction field (SCRF) calculations with some explicit water molecules
-
K. Cho K. T. No H. A. Scheraga Ion pair interactions in aqueous solution: Self-consistent reaction field (SCRF) calculations with some explicit water molecules J. Phys. Chem. A 2000 104 27 6505 6509
-
(2000)
J. Phys. Chem. A
, vol.104
, Issue.27
, pp. 6505-6509
-
-
Cho, K.1
No, K.T.2
Scheraga, H.A.3
-
19
-
-
77949709452
-
Dissociation of NaCl in water from ab initio molecular dynamics simulations
-
J. Timko D. Bucher S. Kuyucak Dissociation of NaCl in water from ab initio molecular dynamics simulations J. Chem. Phys. 2010 132 11 114510
-
(2010)
J. Chem. Phys.
, vol.132
, Issue.11
, pp. 114510
-
-
Timko, J.1
Bucher, D.2
Kuyucak, S.3
-
20
-
-
23544458810
-
The statistical thermodynamics of multicomponent systems
-
W. G. McMillan J. E. Mayer The statistical thermodynamics of multicomponent systems J. Chem. Phys. 1945 13 276 305
-
(1945)
J. Chem. Phys.
, vol.13
, pp. 276-305
-
-
McMillan, W.G.1
Mayer, J.E.2
-
21
-
-
33751132430
-
The statistical mechanical theory of solutions I
-
J. G. Kirkwood F. Buff The statistical mechanical theory of solutions I J. Chem. Phys. 1951 19 774 777
-
(1951)
J. Chem. Phys.
, vol.19
, pp. 774-777
-
-
Kirkwood, J.G.1
Buff, F.2
-
22
-
-
0037075401
-
Molecular association in solution: A Kirkwood-Buff analysis of sodium chloride, ammonium sulfate, guanidinium chloride, urea, and 2,2,2- trifluoroethanol in water
-
R. Chitra P. E. Smith Molecular association in solution: A Kirkwood-Buff analysis of sodium chloride, ammonium sulfate, guanidinium chloride, urea, and 2,2,2-trifluoroethanol in water J. Phys. Chem. B 2002 106 1491 1500
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 1491-1500
-
-
Chitra, R.1
Smith, P.E.2
-
23
-
-
4043160479
-
A Kirkwood-Buff derived force field for the simulation of aqueous guanidinium chloride solutions
-
S. Weerasinghe P. E. Smith A Kirkwood-Buff derived force field for the simulation of aqueous guanidinium chloride solutions J. Chem. Phys. 2004 121 2180 2186
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 2180-2186
-
-
Weerasinghe, S.1
Smith, P.E.2
-
24
-
-
23844511595
-
A Kirkwood-Buff derived force field for methanol and aqueous methanol solutions
-
S. Weerasinghe P. E. Smith A Kirkwood-Buff derived force field for methanol and aqueous methanol solutions J. Phys. Chem. B 2005 109 15080 15086
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 15080-15086
-
-
Weerasinghe, S.1
Smith, P.E.2
-
25
-
-
33748538013
-
A Kirkwood-Buff derived force field for amides
-
M. Kang P. E. Smith A Kirkwood-Buff derived force field for amides J. Comput. Chem. 2006 27 1477 1485
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1477-1485
-
-
Kang, M.1
Smith, P.E.2
-
27
-
-
8544238504
-
Uncovering the basis for nonideal behavior of biological molecules
-
J. Rösgen B. M. Pettitt D. W. Bolen Uncovering the basis for nonideal behavior of biological molecules Biochemistry 2004 43 14472 14484
-
(2004)
Biochemistry
, vol.43
, pp. 14472-14484
-
-
Rösgen, J.1
Pettitt, B.M.2
Bolen, D.W.3
-
28
-
-
36549078761
-
Molecular basis of the apparent near ideality of urea solutions
-
H. Kokubo J. Rösgen D. W. Bolen B. M. Pettitt Molecular basis of the apparent near ideality of urea solutions Biophys. J. 2007 93 3392 3407
-
(2007)
Biophys. J.
, vol.93
, pp. 3392-3407
-
-
Kokubo, H.1
Rösgen, J.2
Bolen, D.W.3
Pettitt, B.M.4
-
29
-
-
33947730947
-
An analysis of the molecular origin of osmolyte-dependent protein stability
-
J. Rösgen B. M. Pettitt D. W. Bolen An analysis of the molecular origin of osmolyte-dependent protein stability Protein Sci. 2007 16 733 743
-
(2007)
Protein Sci.
, vol.16
, pp. 733-743
-
-
Rösgen, J.1
Pettitt, B.M.2
Bolen, D.W.3
-
30
-
-
36049056976
-
Mean spherical model for lattice gases with extended hard cores and continuum fluids
-
J. L. Lebowitz J. K. Percus Mean spherical model for lattice gases with extended hard cores and continuum fluids Phys. Rev. 1966 144 1 251
-
(1966)
Phys. Rev.
, vol.144
, Issue.1
, pp. 251
-
-
Lebowitz, J.L.1
Percus, J.K.2
-
31
-
-
0001287235
-
Simple electrolytes in the mean spherical approximation
-
R. Triolo J. R. Grigera L. Blum Simple electrolytes in the mean spherical approximation J. Phys. Chem. 1976 80 17 1858 1861
-
(1976)
J. Phys. Chem.
, vol.80
, Issue.17
, pp. 1858-1861
-
-
Triolo, R.1
Grigera, J.R.2
Blum, L.3
-
32
-
-
11144311828
-
Integral equations in ionic solution theory
-
A. R. Allnatt Integral equations in ionic solution theory Mol. Phys. 1964 8 533
-
(1964)
Mol. Phys.
, vol.8
, pp. 533
-
-
Allnatt, A.R.1
-
33
-
-
36549095343
-
Alkali halides in water: Ion-solvent correlations and ion-ion potentials of mean force at infinite dilution
-
B. M. Pettitt P. J. Rossky Alkali halides in water: Ion-solvent correlations and ion-ion potentials of mean force at infinite dilution J. Chem. Phys. 1986 84 10 5836 5844
-
(1986)
J. Chem. Phys.
, vol.84
, Issue.10
, pp. 5836-5844
-
-
Pettitt, B.M.1
Rossky, P.J.2
-
36
-
-
34547554898
-
Osmotic coefficients of atomistic NaCl (aq) force fields
-
B. Hess C. Holm N. F. A. van der Vegt Osmotic coefficients of atomistic NaCl (aq) force fields J. Chem. Phys. 2006 124 164509
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 164509
-
-
Hess, B.1
Holm, C.2
Van Der Vegt, N.F.A.3
-
37
-
-
0000116412
-
Osmotic and activity coefficients from effective potentials for hydrated ions
-
A. P. Lyubartsev A. Laaksonen Osmotic and activity coefficients from effective potentials for hydrated ions Phys. Rev. E 1997 55 5 5689 5696
-
(1997)
Phys. Rev. E
, vol.55
, Issue.5
, pp. 5689-5696
-
-
Lyubartsev, A.P.1
Laaksonen, A.2
-
38
-
-
0041878923
-
Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm
-
G. Lamoureux B. Roux Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm J. Chem. Phys. 2003 119 6 3025
-
(2003)
J. Chem. Phys.
, vol.119
, Issue.6
, pp. 3025
-
-
Lamoureux, G.1
Roux, B.2
-
39
-
-
67650500988
-
CHARMM: The biomolecular simulation program
-
B. R. Brooks C. L. Brooks III A. D. MacKerell, Jr. L. Nilsson R. J. Petrella B. Roux Y. Won G. Archontis C. Bartels S. Boresch A. Caflisch L. Caves Q. Cui A. R. Dinner M. Feig S. Fischer J. Gao M. Hodoscek W. Im K. Kuczera T. Lazaridis J. Ma V. Ovchinnikov E. Paci R. W. Pastor C. B. Post J. Z. Pu M. Schaefer B. Tidor R. M. Venable H. L. Woodcock X. Wu W. Yang D. M. York M. Karplus CHARMM: the biomolecular simulation program J. Comput. Chem. 2009 30 10 1545 1614
-
(2009)
J. Comput. Chem.
, vol.30
, Issue.10
, pp. 1545-1614
-
-
Brooks, B.R.1
Brooks III, C.L.2
MacKerell Jr., A.D.3
Nilsson, L.4
Petrella, R.J.5
Roux, B.6
Won, Y.7
Archontis, G.8
Bartels, C.9
Boresch, S.10
Caflisch, A.11
Caves, L.12
Cui, Q.13
Dinner, A.R.14
Feig, M.15
Fischer, S.16
Gao, J.17
Hodoscek, M.18
Im, W.19
Kuczera, K.20
Lazaridis, T.21
Ma, J.22
Ovchinnikov, V.23
Paci, E.24
Pastor, R.W.25
Post, C.B.26
Pu, J.Z.27
Schaefer, M.28
Tidor, B.29
Venable, R.M.30
Woodcock, H.L.31
Wu, X.32
Yang, W.33
York, D.M.34
Karplus, M.35
more..
-
40
-
-
27344436659
-
Scalable molecular dynamics with NAMD
-
J. C. Phillips R. Braun W. Wang J. Gumbart E. Tajkhorshid E. Villa C. Chipot R. D. Skeel L. Kale K. Schulten Scalable molecular dynamics with NAMD J. Comput. Chem. 2005 26 1781 1802
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 1781-1802
-
-
Phillips, J.C.1
Braun, R.2
Wang, W.3
Gumbart, J.4
Tajkhorshid, E.5
Villa, E.6
Chipot, C.7
Skeel, R.D.8
Kale, L.9
Schulten, K.10
-
41
-
-
34547809547
-
A unified formulation of the constant temperature molecular dynamics methods
-
S. Nosé A unified formulation of the constant temperature molecular dynamics methods J. Chem. Phys. 1984 81 1 511
-
(1984)
J. Chem. Phys.
, vol.81
, Issue.1
, pp. 511
-
-
Nosé, S.1
-
42
-
-
0001538909
-
Canonical dynamics: Equilibrium phase-space distributions
-
W. G. Hoover Canonical dynamics: Equilibrium phase-space distributions Phys. Rev. A: At., Mol., Opt. Phys. 1985 31 3 1695
-
(1985)
Phys. Rev. A: At., Mol., Opt. Phys.
, vol.31
, Issue.3
, pp. 1695
-
-
Hoover, W.G.1
-
43
-
-
36449003554
-
Constant pressure molecular dynamics algorithms
-
G. J. Martyna D. J. Tobias M. L. Klein Constant pressure molecular dynamics algorithms J. Chem. Phys. 1994 101 5 4177 4189
-
(1994)
J. Chem. Phys.
, vol.101
, Issue.5
, pp. 4177-4189
-
-
Martyna, G.J.1
Tobias, D.J.2
Klein, M.L.3
-
44
-
-
33646940952
-
Numerical integration of the Cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes
-
J. Ryckaert G. Ciccotti H. J. C. Berendsen Numerical integration of the Cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes J. Comput. Phys. 1977 23 3 327 341
-
(1977)
J. Comput. Phys.
, vol.23
, Issue.3
, pp. 327-341
-
-
Ryckaert, J.1
Ciccotti, G.2
Berendsen, H.J.C.3
-
45
-
-
0000026966
-
Explicit reversible integrators for extended systems dynamics
-
G. Martyna M. Tuckerman D. Tobias M. Klein Explicit reversible integrators for extended systems dynamics Mol. Phys. 1996 87 5 1117 1157
-
(1996)
Mol. Phys.
, vol.87
, Issue.5
, pp. 1117-1157
-
-
Martyna, G.1
Tuckerman, M.2
Tobias, D.3
Klein, M.4
-
47
-
-
1642455952
-
Pressure-based long-range correction for Lennard-Jones interactions in molecular dynamics simulations: Application to alkanes and interfaces
-
P. Lagüe R. W. Pastor B. R. Brooks Pressure-based long-range correction for Lennard-Jones interactions in molecular dynamics simulations: application to alkanes and interfaces J. Phys. Chem. B 2004 108 1 363 368
-
(2004)
J. Phys. Chem. B
, vol.108
, Issue.1
, pp. 363-368
-
-
Lagüe, P.1
Pastor, R.W.2
Brooks, B.R.3
-
48
-
-
78751688849
-
High-performance scalable molecular dynamics simulations of a polarizable force field based on classical Drude oscillators in NAMD
-
W. Jiang D. J. Hardy J. C. Phillips A. D. MacKerell, Jr. K. Schulten B. Roux High-performance scalable molecular dynamics simulations of a polarizable force field based on classical Drude oscillators in NAMD J. Phys. Chem. Lett. 2011 2 2 87 92
-
(2011)
J. Phys. Chem. Lett.
, vol.2
, Issue.2
, pp. 87-92
-
-
Jiang, W.1
Hardy, D.J.2
Phillips, J.C.3
MacKerell Jr., A.D.4
Schulten, K.5
Roux, B.6
-
49
-
-
84986440341
-
Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
-
S. Miyamoto P. A. Kollman Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models J. Comput. Chem. 1992 13 8 952 962
-
(1992)
J. Comput. Chem.
, vol.13
, Issue.8
, pp. 952-962
-
-
Miyamoto, S.1
Kollman, P.A.2
-
50
-
-
33846823909
-
Particle-mesh ewald - An nlog(n) method for Ewald sums in large systems
-
T. Darden D. York L. Pedersen Particle-mesh ewald - an nlog(n) method for Ewald sums in large systems J. Chem. Phys. 1993 98 10089 10092
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 10089-10092
-
-
Darden, T.1
York, D.2
Pedersen, L.3
-
51
-
-
0342929614
-
Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
-
G. M. Torrie J. P. Valleau Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling J. Comput. Chem. 1977 23 2 187 199
-
(1977)
J. Comput. Chem.
, vol.23
, Issue.2
, pp. 187-199
-
-
Torrie, G.M.1
Valleau, J.P.2
-
52
-
-
84986519238
-
The weighted histogram analysis method for free-energy calculations on biomolecules. I. The method
-
S. Kumar J. M. Rosenberg D. Bouzida R. H. Swendsen P. A. Kollman The weighted histogram analysis method for free-energy calculations on biomolecules. I. The method J. Comput. Chem. 1992 13 8 1011 1021
-
(1992)
J. Comput. Chem.
, vol.13
, Issue.8
, pp. 1011-1021
-
-
Kumar, S.1
Rosenberg, J.M.2
Bouzida, D.3
Swendsen, R.H.4
Kollman, P.A.5
-
53
-
-
33846406882
-
A comparison of methods to compute the potential of mean force
-
D. Trzesniak A. E. Kunz W. F. van Gunsteren A comparison of methods to compute the potential of mean force ChemPhysChem 2007 8 1 162 169
-
(2007)
ChemPhysChem
, vol.8
, Issue.1
, pp. 162-169
-
-
Trzesniak, D.1
Kunz, A.E.2
Van Gunsteren, W.F.3
-
54
-
-
0038626673
-
-
Revision C.02, Gaussian, Inc., Wallingford, CT
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004
-
(2004)
Gaussian 03
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery Jr., J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.W.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
-
56
-
-
0000161809
-
Molecular polarizabilities calculated with a modified dipole interaction
-
B. Thole Molecular polarizabilities calculated with a modified dipole interaction Chem. Phys. 1981 59 3 341 350
-
(1981)
Chem. Phys.
, vol.59
, Issue.3
, pp. 341-350
-
-
Thole, B.1
-
57
-
-
45949095549
-
Understanding the dielectric properties of liquid amides from a polarizable force field
-
E. Harder V. M. Anisimov T. Whitfield A. D. MacKerell, Jr. B. Roux Understanding the dielectric properties of liquid amides from a polarizable force field J. Phys. Chem. B 2008 112 11 3509 3521
-
(2008)
J. Phys. Chem. B
, vol.112
, Issue.11
, pp. 3509-3521
-
-
Harder, E.1
Anisimov, V.M.2
Whitfield, T.3
MacKerell Jr., A.D.4
Roux, B.5
-
58
-
-
0000891865
-
On the correlation between like ion-pairs in water
-
L. Dang B. M. Pettitt P. J. Rossky On the correlation between like ion-pairs in water J. Chem. Phys. 1992 96 5 4046 4047
-
(1992)
J. Chem. Phys.
, vol.96
, Issue.5
, pp. 4046-4047
-
-
Dang, L.1
Pettitt, B.M.2
Rossky, P.J.3
-
59
-
-
33645792178
-
Modeling multibody effects in ionic solutions with a concentration dependent dielectric permittivity
-
B. Hess C. Holm N. van der Vegt Modeling multibody effects in ionic solutions with a concentration dependent dielectric permittivity Phys. Rev. Lett. 2006 96 14 147801
-
(2006)
Phys. Rev. Lett.
, vol.96
, Issue.14
, pp. 147801
-
-
Hess, B.1
Holm, C.2
Van Der Vegt, N.3
-
60
-
-
23544458810
-
The statistical thermodynamics of multicomponent systems
-
J. McMillan J. E. Mayer The statistical thermodynamics of multicomponent systems J. Chem. Phys. 1945 13 7 276 305
-
(1945)
J. Chem. Phys.
, vol.13
, Issue.7
, pp. 276-305
-
-
McMillan, J.1
Mayer, J.E.2
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